CID 154396

1,1-dimethylpropyl 3,5,5-trimethylhexaneperoxoate

Structural Information

Molecular Formula
C14H28O3
SMILES
CCC(C)(C)OOC(=O)CC(C)CC(C)(C)C
InChI
InChI=1S/C14H28O3/c1-8-14(6,7)17-16-12(15)9-11(2)10-13(3,4)5/h11H,8-10H2,1-7H3
InChIKey
NMSKTCFOZXKENS-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 3,5,5-trimethylhexaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

244.20384 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.21112 161.3
[M+Na]+ 267.19306 166.2
[M-H]- 243.19656 161.2
[M+NH4]+ 262.23766 179.4
[M+K]+ 283.16700 166.7
[M+H-H2O]+ 227.20110 157.0
[M+HCOO]- 289.20204 178.5
[M+CH3COO]- 303.21769 197.4
[M+Na-2H]- 265.17851 163.7
[M]+ 244.20329 167.1
[M]- 244.20439 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe